3 years ago

Stable structures and absorption spectra for Si x O y molecular clusters using density functional theory

L. Huang, S. G. Lambrakos, L. Massa

Abstract

Calculations are presented of vibrational absorption spectra for energy minimized structures of SixOy molecular clusters using density functional theory (DFT). The size of the clusters considered is relatively large compared to those silicon oxide clusters considered in previous studies. There are no known crystal structures for our silicon oxide clusters, and thus, their geometries were unknown. The energy minimization was extremely taxing having no good starting point geometries. This was overcome by using multiple choices of initial geometries. That valid energy minima were achieved was checked by noting that all vibrational frequencies at the minima were positive values. DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR range. The absorption spectrum corresponding to excitation states of SixOy molecular clusters consisting of relatively small numbers of atoms should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for the calculations of excitation states presented here.

Publisher URL: https://link.springer.com/article/10.1007/s11224-017-0979-y

DOI: 10.1007/s11224-017-0979-y

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